(3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H21N7O3S — CID 100686947

IUPAC(3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@H](C(=O)NCCn3cc(-c4nc(C)no4)nn3)CC2=O)c1
InChIInChI=1S/C19H21N7O3S/c1-12-21-19(29-23-12)16-11-25(24-22-16)7-6-20-18(28)13-8-17(27)26(10-13)14-4-3-5-15(9-14)30-2/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,20,28)/t13-/m1/s1
InChIKeyMQNMQGCTYIKBIE-CYBMUJFWSA-N
MW427.49 g/mol
LogP1.53
Rot. Bonds7

About (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 100686947) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID100686947
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name(3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@H](C(=O)NCCn3cc(-c4nc(C)no4)nn3)CC2=O)c1
InChIInChI=1S/C19H21N7O3S/c1-12-21-19(29-23-12)16-11-25(24-22-16)7-6-20-18(28)13-8-17(27)26(10-13)14-4-3-5-15(9-14)30-2/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,20,28)/t13-/m1/s1
InChIKeyMQNMQGCTYIKBIE-CYBMUJFWSA-N
XLogP1.53
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100686959
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166185988
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549286
(3R)-1-(3-methoxyphenyl)-N-[[7-(3-methyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 100741554
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41169772
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46266860
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603342

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 100686947) is (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@H](C(=O)NCCn3cc(-c4nc(C)no4)nn3)CC2=O)c1.
What is the InChIKey of (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MQNMQGCTYIKBIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-12-21-19(29-23-12)16-11-25(24-22-16)7-6-20-18(28)13-8-17(27)26(10-13)14-4-3-5-15(9-14)30-2/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,20,28)/t13-/m1/s1.
What are the key properties of (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100686947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).